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CHEMBLOCK-ZINC01059931

 MMsINC code: MMs00511742
Type: Neutral
Formula: C17H14N6S2
SMILES:   s1c2c(nc1SCc1nc(nc(n1)N)Nc1ccccc1)cccc2
InChI:   InChI=1/C17H14N6S2/c18-15-21-14(22-16(23-15)19-11-6-2-1-3-7-11)10-24-17-20-12-8-4-5-9-13(12)25-17/h1-9H,10H2,(H3,18,19,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.00651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.473 g/mol  logS: -6.90285  SlogP: 4.3658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299718  Sterimol/B1: 3.7489  Sterimol/B2: 3.80856  Sterimol/B3: 3.88018
  Sterimol/B4: 6.01359  Sterimol/L: 20.6327 
 
 Surface and Volume Properties
  Accessible surface: 628.71  Positive charged surface: 349.193  Negative charged surface: 279.517  Volume: 325.25
  Hydrophobic surface: 408.714  Hydrophilic surface: 219.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.